[1-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 629016
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C17H29N7/c1-3-6-24-14(2)16(9-19-24)12-22-7-4-5-15(10-22)11-23-13-17(8-18)20-21-23/h9,13,15H,3-8,10-12,18H2,1-2H3
• InChIKey: AHPYOZBBDJFTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.451835
• LogD (pH = 7.4): -1.045132
• Log P: 0.9876588
• 摩尔折射率: 119.3782 cm^3
• 极化性: 36.83829 Å^3
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.2
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 7